CID 442393

Beta-selinene

Structural Information

Molecular Formula
C15H24
SMILES
CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C
InChI
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1
InChIKey
YOVSPTNQHMDJAG-QLFBSQMISA-N
Compound name
(3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

1962
Patents

204.1878 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 149.8
[M+Na]+ 227.177018 154.1
[M-H]- 203.180524 152.9
[M+NH4]+ 222.221623 171.9
[M+K]+ 243.150958 150.4
[M+H-H2O]+ 187.185060 144.6
[M+HCOO]- 249.186001 164.3
[M+CH3COO]- 263.201651 189.7
[M+Na-2H]- 225.162466 151.4
[M]+ 204.18725142 142.2
[M]- 204.18834858 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe